Gaussian 09 GINC-KIMIK2019 CBGUSER 000131467 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,11,17,19,18,20,13,7,9,5,6,15,16,14,8,10,12,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:48OO1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s3;s1s7s8;s9;s2s4s8;s11;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29784.inp" -scrdir="/scratch/" chk=000131467.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000131467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 4 10 12 5 6 9 12 38 7 27 28 8 29 30 10 31 32 10 12 11 33 34 13 35 36 14 37 15 16 17 19 18 20 21 39 22 40 23 41 24 42 25 43 26 44 25 45 26 46 47 48 1.4166 1.3779 1.2186 1.4776 1.482 1.4615 1.3809 1.012 1.5465 1.0969 1.0987 1.4799 1.0971 1.0948 1.4874 1.0965 1.0955 1.328 1.4572 1.5281 1.0982 1.098 1.5074 1.0944 1.0956 1.3516 1.0907 1.4802 1.4864 1.3822 1.3822 1.3793 1.3792 1.3949 1.0865 1.3949 1.0864 1.3948 1.0866 1.3949 1.0864 1.3948 1.0861 1.3948 1.086 1.3949 1.086 1.3949 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 5 5 6 1 1 12 3 3 3 7 7 27 3 3 3 8 8 29 5 5 5 10 10 31 6 6 10 3 3 3 11 11 33 1 1 7 9 9 9 13 13 35 2 2 4 11 11 14 13 13 15 14 14 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 6 9 9 12 38 38 7 27 28 27 28 28 8 29 30 29 30 30 10 31 32 31 32 32 10 12 12 11 33 34 33 34 34 7 8 8 13 35 36 35 36 36 4 8 8 14 37 37 15 16 16 17 19 19 18 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 101.8569 111.6859 111.0004 110.5418 111.083 119.4065 129.5101 111.8331 110.212 110.1938 107.8458 109.5313 107.083 111.1852 111.3302 109.989 108.8623 106.7601 108.5714 110.7868 109.7281 109.2335 108.8834 110.4069 107.7465 124.9709 130.941 104.0688 110.261 111.1019 109.4066 110.5709 108.3892 107.0125 121.0546 116.6146 122.3264 111.0058 109.7683 111.4147 112.7988 105.0707 106.6348 128.5412 125.0841 106.3747 128.0516 114.0879 117.8569 120.3107 117.6231 122.0645 119.0816 119.0861 121.8323 118.8511 118.8648 122.284 119.09 121.6196 119.2903 118.8619 121.786 119.3521 119.0814 121.6221 119.2964 118.8585 121.7868 119.3545 119.9934 120.0104 119.9963 119.9891 120.0105 120.0004 120.0022 120.0072 119.9906 119.997 120.005 119.9979 120.0007 119.9967 120.0026 120.0094 119.9998 119.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 10 10 4 4 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 1 1 38 38 3 3 3 27 27 27 28 28 28 3 3 29 29 30 30 5 5 31 31 32 32 6 6 12 12 6 6 10 10 3 3 3 33 33 33 34 34 34 9 9 35 35 36 36 11 11 37 37 13 13 16 16 13 13 15 15 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 46 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 4 4 10 10 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 12 38 7 8 7 27 28 7 27 28 8 29 30 8 29 30 11 33 34 11 33 34 2 8 2 8 10 31 32 10 31 32 10 31 32 10 12 10 12 10 12 1 8 1 8 1 8 1 7 1 7 2 4 2 4 13 35 36 13 35 36 13 35 36 14 37 14 37 14 37 15 16 15 16 17 19 17 19 18 20 18 20 21 39 21 39 23 41 23 41 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 48 0.108 -179.6682 -179.6384 -0.3834 -61.5189 178.5272 60.5611 174.6232 54.6693 -63.2968 45.8548 -75.7173 163.8938 169.9707 48.3986 -71.9903 -174.2802 62.7692 -55.1645 61.2114 -61.7392 -179.6729 -179.8156 0.1577 -0.0683 179.905 42.731 -77.5267 164.5642 164.0626 43.8049 -74.1042 -79.7281 160.0142 42.1052 -14.9569 163.1826 108.0444 -73.8161 -134.9306 43.2089 167.224 -11.9878 -72.0161 108.7721 46.0812 -133.1306 179.0326 -1.7227 0.4814 179.7261 1.1796 -178.7948 179.6079 -0.3665 179.667 54.2814 -63.6042 -57.0725 177.5419 59.6563 59.9338 -65.4518 176.6625 -120.3965 60.3131 3.2728 -176.0175 119.044 -60.2464 179.9993 0.4545 -0.7335 179.7217 -89.5251 90.4463 89.999 -90.0296 -90.4606 89.5064 90.0031 -90.0299 179.9727 0.0361 0.0021 -179.9345 -179.966 -0.0414 0.0045 179.9292 179.9719 0.0485 0.0061 -179.9173 -179.9672 -0.0804 -0.0014 179.8854 -0.0077 -179.9887 179.9304 -0.0506 -0.0033 -179.9743 179.922 -0.049 -0.0055 179.978 -179.932 0.0515 -0.0061 179.9584 -179.8957 0.0689 0.0067 -179.9912 179.9876 -0.0103 -0.004 -179.9752 179.967 -0.0042 0.0 179.9979 -179.9835 0.0144 0.0088 179.98 -179.9558 0.0154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 279 288 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 16164 LenP2D= 49667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 8.21D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 30 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00194 0.00370 0.00402 0.00529 0.00684 0.00994 0.01016 0.01302 0.01478 0.01563 0.01685 0.01838 0.01869 0.02013 0.02072 0.02108 0.02128 0.02155 0.02157 0.02157 0.02158 0.02158 0.02159 0.02168 0.02193 0.02205 0.02245 0.02255 0.02290 0.02332 0.02376 0.02428 0.03345 0.03540 0.04096 0.04262 0.04385 0.04455 0.05184 0.05517 0.05572 0.05620 0.06096 0.06882 0.08349 0.08542 0.08741 0.09102 0.09401 0.09744 0.09804 0.11246 0.11665 0.12510 0.12955 0.15680 0.15840 0.15940 0.15990 0.15998 0.16000 0.16002 0.16004 0.16008 0.16022 0.16055 0.16264 0.17718 0.20584 0.20928 0.21574 0.21973 0.22000 0.22004 0.22160 0.22685 0.23228 0.23660 0.24030 0.24212 0.24694 0.24799 0.25421 0.26431 0.27345 0.28478 0.29650 0.29920 0.31778 0.32123 0.33059 0.33383 0.33833 0.33920 0.33944 0.34000 0.34038 0.34103 0.34151 0.34208 0.34241 0.34351 0.34680 0.34777 0.35016 0.35161 0.35222 0.35242 0.35269 0.35274 0.35275 0.35275 0.35281 0.35304 0.35491 0.35684 0.37916 0.38307 0.39529 0.42403 0.42493 0.43369 0.43499 0.43912 0.46246 0.46305 0.46462 0.46673 0.46750 0.47591 0.47936 0.48543 0.49239 0.49779 0.55278 0.57765 0.94928 RFO step: Lambda=-1.36030150D-07. 1 2 3 0.00188834 0.00000149 0.00000000 0.00000092 0.00000030 0.00000030 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.76263 2.67154 2.38989 2.81001 2.81441 2.80049 2.69628 1.93159 2.93715 2.08614 2.11563 2.83672 2.11834 2.08748 2.82001 2.08957 2.09056 2.58179 2.77780 2.93102 2.12047 2.09050 2.85883 2.08554 2.09784 2.59486 2.08115 2.83488 2.83270 2.69048 2.68966 2.68676 2.68948 2.66658 2.07128 2.66888 2.07054 2.66726 2.07016 2.66663 2.07091 2.67313 2.07131 2.67167 2.07084 2.67249 2.07102 2.67432 2.07099 2.07063 2.07069 1.79468 1.96995 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-3.13491 3.13755 0.00442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000169 0.000017 0.009623 0.001888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.752323e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 11 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 4 10 12 5 6 9 12 38 7 27 28 8 29 30 10 31 32 10 12 11 33 34 13 35 36 14 37 15 16 17 19 18 20 21 39 22 40 23 41 24 42 25 43 26 44 25 45 26 46 47 48 1.4619 1.4137 1.2647 1.487 1.4893 1.482 1.4268 1.0222 1.5543 1.1039 1.1195 1.5011 1.121 1.1046 1.4923 1.1058 1.1063 1.3662 1.4699 1.551 1.1221 1.1062 1.5128 1.1036 1.1101 1.3731 1.1013 1.5002 1.499 1.4237 1.4233 1.4218 1.4232 1.4111 1.0961 1.4123 1.0957 1.4115 1.0955 1.4111 1.0959 1.4146 1.0961 1.4138 1.0958 1.4142 1.0959 1.4152 1.0959 1.0957 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 4 5 5 6 1 1 12 3 3 3 7 7 27 3 3 3 8 8 29 5 5 5 10 10 31 6 6 10 3 3 3 11 11 33 1 1 7 9 9 9 13 13 35 2 2 4 11 11 14 13 13 15 14 14 17 14 14 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 10 6 9 9 12 38 38 7 27 28 27 28 28 8 29 30 29 30 30 10 31 32 31 32 32 10 12 12 11 33 34 33 34 34 7 8 8 13 35 36 35 36 36 4 8 8 14 37 37 15 16 16 17 19 19 18 20 20 21 39 39 22 40 40 23 41 41 24 42 42 25 43 43 26 44 44 25 45 45 26 46 46 23 47 47 24 48 48 102.8274 112.8698 112.6535 112.7808 111.6728 112.6634 128.0868 111.2242 108.0462 112.0801 109.1094 108.7829 107.4893 109.8317 111.6694 109.4759 109.7905 109.4164 106.5871 106.4613 110.0588 110.5026 110.5236 111.3621 107.9479 122.3903 128.6575 108.8936 112.9485 111.728 107.7097 109.0592 108.108 107.0463 120.969 112.7373 126.2699 110.6564 108.7953 109.2309 111.7125 109.3407 107.011 124.0956 132.4902 103.4058 128.273 114.5933 117.1233 119.7361 122.7101 117.5522 121.2927 120.7445 117.9591 121.4378 120.3966 118.1619 121.0699 119.3166 119.5927 120.979 119.2451 119.7486 121.0165 119.2551 119.723 120.9431 119.1847 119.8713 120.2865 119.736 119.9719 120.2246 119.7017 120.0725 120.3417 119.6612 119.9968 120.2463 119.7388 120.0148 119.3139 120.3262 120.3574 119.435 120.2891 120.2742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 10 10 4 4 6 6 6 9 9 9 5 5 5 9 9 9 5 5 5 6 6 6 1 1 38 38 3 3 3 27 27 27 28 28 28 3 3 29 29 30 30 5 5 31 31 32 32 6 6 12 12 6 6 10 10 3 3 3 33 33 33 34 34 34 9 9 35 35 36 36 11 11 37 37 13 13 16 16 13 13 15 15 14 14 19 19 14 14 17 17 14 14 20 20 14 14 18 18 15 15 39 39 16 16 40 40 15 15 41 41 16 16 42 42 17 17 43 43 18 18 44 44 19 19 45 45 20 20 46 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 4 4 10 10 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 12 38 7 8 7 27 28 7 27 28 8 29 30 8 29 30 11 33 34 11 33 34 2 8 2 8 10 31 32 10 31 32 10 31 32 10 12 10 12 10 12 1 8 1 8 1 8 1 7 1 7 2 4 2 4 13 35 36 13 35 36 13 35 36 14 37 14 37 14 37 15 16 15 16 17 19 17 19 18 20 18 20 21 39 21 39 23 41 23 41 22 40 22 40 24 42 24 42 25 43 25 43 26 44 26 44 25 45 25 45 26 46 26 46 23 47 23 47 24 48 24 48 21 47 21 47 22 48 22 -6.3821 -158.6655 -175.1957 3.1367 -66.9011 173.3699 55.1239 163.9444 44.2155 -74.0306 45.0158 -77.0298 165.1734 174.1048 52.0592 -65.7377 -164.5619 72.0389 -45.2527 66.2377 -57.1615 -174.4532 -173.9912 6.9486 -27.0358 153.9041 47.5231 -72.2834 168.5879 166.6182 46.8116 -72.3171 -76.3956 163.7978 44.6691 -10.9246 165.9716 112.2329 -70.871 -131.1183 45.7779 163.2247 -14.8675 -77.2705 104.6373 42.7117 -135.3805 178.4708 -3.3029 1.0321 179.2585 -1.0009 177.9437 176.2292 -4.8262 176.6363 53.5472 -62.9414 -58.5005 178.4104 61.9217 57.5576 -65.5315 177.9799 -131.9255 46.8563 -10.5437 168.2381 107.7178 -73.5004 174.6487 -5.8235 -4.1067 175.421 -34.8415 144.4436 145.6067 -35.1082 -47.3026 133.413 132.2349 -47.0495 178.0644 -3.6031 -1.24 177.0925 -178.0868 1.0683 1.2216 -179.6233 179.9847 -1.9236 -0.7154 177.3763 -179.514 0.1433 1.1785 -179.1641 0.4971 179.638 -177.8308 1.31 -0.1462 179.4625 -178.2284 1.3803 -0.4612 179.3405 -179.6125 0.1893 -0.7823 179.3453 179.5626 -0.3098 0.2981 179.7235 -178.8407 0.5847 0.5638 -179.9223 -179.0434 0.4705 -0.3158 -179.7411 179.8831 0.4578 -0.1044 -179.6184 179.7677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,21,23,22,24,11,17,19,18,20,13,7,9,5,6,15,16,14,8,10,12,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:48OO1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s3;s1s7s8;s9;s2s4s8;s11;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.492326 0.000000 4.177340 4.510089 0.000000 1.416555 2.342856 4.628004 0.000000 3.789306 5.116515 1.477599 4.614791 0.000000 3.712061 3.129754 1.481991 3.727976 2.449068 0.000000 2.495035 4.767051 2.504962 3.607407 1.546546 2.972186 0.000000 2.302548 2.376887 2.443695 2.272619 2.778158 1.479917 2.467486 0.000000 5.604990 5.516976 1.461528 5.982803 2.422235 2.419173 3.802852 3.727686 0.000000 1.377872 3.372753 2.810329 2.169617 2.497356 2.491345 1.487372 1.328037 4.231054 0.000000 6.393828 5.586809 2.453187 6.513396 3.774278 2.892863 4.949969 4.304405 1.528140 5.085967 0.000000 2.306706 1.218610 3.854325 1.380918 4.207724 2.672013 3.642667 1.457156 5.066223 2.197228 5.415964 0.000000 7.838585 6.907755 3.787832 7.961410 4.921643 4.273112 6.254728 5.729766 2.501789 6.506816 1.507409 6.826262 0.000000 8.915798 8.029091 4.851329 9.070170 5.961503 5.459463 7.261491 6.873533 3.612033 7.594804 2.571157 7.959508 1.351631 0.000000 10.258936 9.278777 6.146569 10.406417 7.152589 6.729761 8.539174 8.181754 4.795647 8.918425 3.904263 9.262864 2.457115 1.480216 0.000000 8.879686 8.169420 5.018668 9.070671 6.168175 5.722893 7.280083 6.996136 4.065985 7.624400 2.972786 8.047798 2.428848 1.486397 2.595470 0.000000 10.821305 10.187464 6.645376 11.117562 7.425439 7.423669 8.877375 8.857157 5.234887 9.452470 4.694562 10.050963 3.290917 2.467901 1.382229 3.419969 0.000000 9.175597 8.104387 5.639843 9.196880 6.933799 6.088788 7.886060 7.275621 4.899031 8.014924 3.571183 8.134033 3.261555 2.467866 3.415203 1.379286 4.474014 0.000000 11.071440 9.687525 7.080875 11.064299 8.195643 7.438527 9.547822 8.894894 5.782222 9.766059 4.700312 9.836808 3.297864 2.467964 1.382237 3.420275 2.415893 3.765965 0.000000 8.871436 8.695154 5.081655 9.260163 6.003146 6.069946 7.058806 7.228722 4.238557 7.628968 3.563140 8.391050 3.254297 2.467982 3.415552 1.379218 3.766062 2.415949 4.474625 0.000000 12.134689 11.403873 7.966608 12.409916 8.702731 8.693898 10.183956 10.143504 6.531774 10.762306 6.004779 11.316174 4.547726 3.747068 2.393963 4.674294 1.394891 5.581814 2.789798 5.032275 0.000000 9.458084 8.583751 6.263361 9.510889 7.503454 6.760782 8.265211 7.771689 5.757165 8.398228 4.551559 8.564794 4.509430 3.747080 4.669870 2.388677 5.581862 1.394949 5.032225 2.789847 6.660764 0.000000 12.358174 10.959431 8.333248 12.362112 9.368424 8.706471 10.773317 10.176360 6.978017 11.038650 6.009162 11.126278 4.552625 3.747002 2.393827 4.674463 2.789599 5.032071 1.394848 5.582353 2.415983 6.207377 0.000000 9.163154 9.143487 5.765672 9.571962 6.652777 6.743663 7.479824 7.727652 5.206520 8.030553 4.545092 8.809123 4.504041 3.747033 4.670038 2.388499 5.032156 2.789698 5.582344 1.394860 6.207415 2.416058 6.661237 0.000000 12.847625 11.756244 8.723938 12.985204 9.594369 9.269778 11.060762 10.744493 7.301217 11.492498 6.564472 11.808498 5.062549 4.244398 2.764182 5.189030 2.415887 5.814539 2.416018 5.814936 1.394828 6.932015 1.394899 6.932305 0.000000 9.452025 9.090731 6.320298 9.694150 7.375061 7.064628 8.074139 7.986823 5.890436 8.405647 4.966665 8.892369 5.015753 4.244308 5.184473 2.757910 5.814469 2.415878 5.814769 2.415942 6.931889 1.394820 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AuxInfo=1/0/N:25,26,21,23,22,24,11,17,19,18,20,13,7,9,5,6,15,16,14,8,10,12,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:48OO1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s3;s1s7s8;s9;s2s4s8;s11;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.596058 0.000000 4.163354 4.655115 0.000000 1.461923 2.378708 4.638831 0.000000 3.771955 5.256265 1.486991 4.608841 0.000000 3.740578 3.270733 1.489321 3.748518 2.480036 0.000000 2.529167 4.968953 2.510038 3.685798 1.554272 3.054684 0.000000 2.314784 2.504303 2.447118 2.273556 2.788218 1.501126 2.550637 0.000000 5.633962 5.715225 1.481957 6.038227 2.470799 2.474569 3.826841 3.783743 0.000000 1.413720 3.549679 2.760035 2.248005 2.440732 2.513403 1.492285 1.366226 4.226443 0.000000 6.476581 5.929286 2.528697 6.674735 3.843720 3.072226 4.977827 4.461100 1.551027 5.139965 0.000000 2.390329 1.264674 3.867062 1.426811 4.231873 2.677847 3.762151 1.469948 5.122628 2.308232 5.588039 0.000000 7.927075 7.298300 3.848646 8.141513 4.970175 4.457784 6.260313 5.900716 2.519882 6.560717 1.512829 7.026899 0.000000 8.998367 8.406650 4.976520 9.250126 6.071860 5.665758 7.283789 7.053448 3.718896 7.654415 2.597612 8.157199 1.373138 0.000000 10.341107 9.725570 6.230927 10.609265 7.198786 6.942245 8.514381 8.374797 4.850814 8.967452 3.939123 9.499736 2.485847 1.500154 0.000000 9.088651 8.567988 5.366947 9.351882 6.521382 6.056376 7.501398 7.293456 4.396316 7.832721 3.123586 8.320818 2.521333 1.499002 2.564723 0.000000 10.609087 10.194223 6.446057 10.956202 7.193763 7.242923 8.623357 8.685161 4.981081 9.201835 4.470699 9.891830 3.008559 2.548775 1.423743 3.810191 0.000000 8.686403 7.836551 5.350020 8.788054 6.660703 5.762245 7.454002 6.886905 4.664411 7.540449 3.216338 7.721600 3.130717 2.547867 3.744399 1.421770 5.033295 0.000000 11.532926 10.715048 7.491776 11.735108 8.534421 8.118295 9.796419 9.540737 6.165325 10.187684 5.086263 10.584841 3.708446 2.541519 1.423307 3.022543 2.439874 4.037934 0.000000 9.897136 9.729618 6.273780 10.303291 7.257683 7.148063 8.162842 8.297623 5.351431 8.665307 4.295311 9.383977 3.682359 2.536033 3.088156 1.423212 4.206672 2.440694 3.272972 0.000000 11.963954 11.502823 7.806882 12.307397 8.488259 8.582558 9.945608 10.033927 6.332595 10.553118 5.862318 11.231119 4.384513 3.846170 2.468176 4.982005 1.411095 6.211979 2.819835 5.191431 0.000000 9.125194 8.385757 6.217135 9.236915 7.477401 6.616348 8.050978 7.546360 5.757129 8.106678 4.403969 8.274628 4.495568 3.845428 4.925099 2.466405 6.247858 1.412309 4.998138 2.820808 7.359528 0.000000 12.790970 11.967378 8.690970 13.006270 9.651462 9.333722 10.978973 10.783639 7.301402 11.423598 6.344608 11.846637 4.891589 3.841208 2.467459 4.408429 2.818648 5.436387 1.411455 4.467738 2.441284 6.332467 0.000000 10.277648 10.173501 7.021644 10.683055 8.006544 7.847942 8.703640 8.847084 6.321129 9.155559 5.240155 9.839248 4.893338 3.836437 4.447164 2.466189 5.602676 2.820259 4.406692 1.411118 6.521520 2.442963 5.527180 0.000000 12.995631 12.334873 8.836833 13.276012 9.639192 9.546918 11.054215 11.013081 7.380811 11.596493 6.679474 12.148202 5.172100 4.359114 2.859283 5.232005 2.450614 6.388077 2.451310 5.308460 1.414560 7.403935 1.414221 6.497799 0.000000 9.915923 9.558940 7.000867 10.185619 8.111242 7.615351 8.654403 8.507168 6.502633 8.898715 5.291104 9.330669 5.229321 4.354781 5.217274 2.855819 6.493230 2.450237 5.160540 2.450686 7.500163 1.413788 6.380540 1.415190 7.460021 0.000000 4.653043 6.321834 2.108759 5.619677 1.103937 3.412276 2.181253 3.847467 2.583265 3.392561 3.971451 5.297881 4.879801 5.843204 6.870624 6.293551 6.774430 6.634935 8.224213 6.852371 8.030459 7.440438 9.286893 7.627069 9.209968 7.902191 0.000000 4.029786 5.330271 2.171653 4.745284 1.119541 2.741283 2.188534 3.035424 2.882621 2.814670 4.357384 4.364139 5.353339 6.563883 7.570091 7.209304 7.405312 7.399079 8.943587 8.021480 8.625579 8.327110 9.978299 8.877984 9.844794 9.022271 1.793014 0.000000 4.336009 3.466743 2.169699 4.201326 2.911667 1.120979 3.710240 2.156260 2.708816 3.192126 3.399341 3.077408 4.558645 5.874063 7.003238 6.499638 7.156733 6.301460 8.204372 7.668314 8.420005 7.298346 9.327510 8.502193 9.430185 8.342534 3.830434 2.739998 0.000000 4.367741 3.169177 2.129638 4.157611 3.413543 1.104646 3.922559 2.139184 2.773808 3.279974 2.764153 2.915452 4.177828 5.280594 6.623801 5.526510 7.120495 5.025344 7.674740 6.699324 8.471844 5.833112 8.943195 7.320808 9.303852 6.944095 4.223034 3.799052 1.784329 0.000000 2.964323 5.498786 2.869490 4.182964 2.194853 3.616148 1.105750 3.176258 4.108570 2.146304 5.072441 4.316319 6.351780 7.214126 8.489301 7.231354 8.701893 7.162720 9.713200 7.747592 10.044470 7.599526 10.932869 8.144817 11.090315 8.077106 2.439382 3.095012 4.458334 4.275886 0.000000 2.752133 5.633225 3.458557 4.049355 2.200930 3.967403 1.106278 3.346528 4.656717 2.157190 5.936483 4.394091 7.136396 8.176816 9.331401 8.464785 9.315273 8.498590 10.653462 9.071394 10.587028 9.108269 11.782414 9.636864 11.760591 9.657268 2.609528 2.436226 4.439058 4.918239 1.788977 0.000000 6.034084 5.865559 2.164840 6.334545 2.861609 2.746013 4.333802 4.099216 1.122103 4.649963 2.191220 5.363061 2.750960 4.075798 4.975712 5.035068 4.876036 5.374196 6.321794 6.059887 6.127562 6.582506 7.331231 7.148646 7.255620 7.382258 3.058153 2.830360 2.499276 3.161273 4.835427 5.018157 0.000000 6.102994 6.666107 2.101755 6.718101 2.583678 3.407834 3.956174 4.541517 1.106246 4.702201 2.167037 5.956585 2.722174 3.677748 4.682120 4.334106 4.676219 4.868188 6.041320 5.035189 6.001201 5.902345 7.117120 6.034307 7.108595 6.421028 2.207112 3.092815 3.700191 3.777255 4.081000 4.673614 1.791834 0.000000 6.374070 6.055710 2.726159 6.645763 4.025969 3.385093 4.912319 4.560548 2.174091 5.105880 1.103622 5.657495 2.177605 2.778873 4.253855 2.745128 4.982226 2.640691 5.270264 3.776887 6.384809 3.606730 6.612217 4.500778 7.095354 4.435777 4.084090 4.769815 4.005098 2.965074 4.772569 5.934084 3.098114 2.520227 0.000000 6.361651 5.216843 2.807509 6.314857 4.241099 2.767645 5.261653 4.174414 2.184566 5.108169 1.110127 5.085813 2.152542 3.225690 4.512700 3.701953 5.113130 3.442418 5.526166 5.014406 6.446604 4.604132 6.779207 5.870426 7.181940 5.705508 4.619854 4.635943 2.976384 2.177397 5.467941 6.248984 2.527756 3.084963 1.779668 0.000000 8.248070 7.548601 4.161203 8.435772 5.132821 4.687995 6.553394 6.172759 2.731902 6.863863 2.210940 7.300789 1.101295 2.115947 2.640323 3.496706 2.685992 4.162570 3.924862 4.578855 3.956574 5.551930 4.883545 5.868463 4.903755 6.281794 5.056226 5.290595 4.529307 4.555780 6.801732 7.333315 2.503131 2.955445 3.118686 2.640880 0.000000 2.081727 2.809869 5.587273 1.022155 5.565683 4.696590 4.522858 3.241773 6.995584 3.149491 7.550980 2.209040 9.035421 10.100940 11.489872 10.112036 11.893318 9.460230 12.575631 11.040438 13.254894 9.799500 13.870998 11.326945 14.191682 10.742243 6.542024 5.738659 5.171505 4.989282 4.889986 4.817594 7.330002 7.666680 7.448050 7.158436 9.374547 0.000000 9.858137 9.661868 5.722424 10.272693 6.325484 6.595692 7.794739 8.004912 4.256823 8.444518 4.064497 9.270766 2.766956 2.759845 2.180961 4.110552 1.096072 5.296147 3.434917 4.582644 2.172588 6.552757 3.914214 5.988501 3.439983 6.851076 5.872161 6.469312 6.471275 6.622800 7.935870 8.418124 4.069578 3.870599 4.673453 4.789299 2.273129 11.236259 0.000000 8.279737 7.049005 5.019919 8.226373 6.434384 5.174107 7.245495 6.334425 4.384547 7.151219 2.852924 7.061209 2.946084 2.758122 4.004584 2.178089 5.221815 1.095683 4.388170 3.434434 6.425474 2.175041 5.768166 3.915553 6.663045 3.440459 6.575184 7.079292 5.624572 4.333316 7.088046 8.309942 4.977965 4.828933 2.502708 2.736060 3.879592 8.900888 5.419529 0.000000 11.553811 10.601315 7.656767 11.695040 8.805068 8.201331 9.961526 9.573924 6.446292 10.258977 5.187578 10.533205 3.994091 2.745975 2.179415 2.714310 3.434465 3.460434 1.095482 2.955201 3.915300 4.239991 2.173832 3.843959 3.441007 4.411454 8.558641 9.302838 8.383189 7.632838 9.808941 10.884001 6.726985 6.406707 5.203718 5.531132 4.430216 12.479772 4.343206 3.875585 0.000000 10.397037 10.417528 6.634720 10.894344 7.471451 7.637004 8.471150 8.825029 5.590408 9.118680 4.735435 10.004074 3.911480 2.736790 2.847409 2.178887 3.701936 3.434300 3.071591 1.095877 4.545718 3.916661 4.048209 2.175452 4.700142 3.442210 6.934916 8.174158 8.083347 7.312234 8.082518 9.298962 6.206662 5.102491 4.369615 5.569323 4.632727 11.678150 4.098145 4.340731 3.066001 0.000000 12.298155 11.975330 8.187419 12.689987 8.713573 8.995824 10.208368 10.424104 6.719079 10.885719 6.474732 11.656295 5.061579 4.721417 3.456564 5.928802 2.174149 7.176138 3.915818 6.120351 1.096089 8.350299 3.436566 7.462214 2.179807 8.482351 8.211037 8.742490 8.750466 9.002300 10.371013 10.754997 6.392712 6.326793 7.073931 7.079972 4.476835 13.664610 2.496129 7.357086 5.011294 5.404992 0.000000 9.056498 8.075492 6.537679 9.036133 7.846542 6.728876 8.279796 7.530333 6.262852 8.154995 4.905125 8.077158 5.201745 4.720986 5.847865 3.454404 7.179620 2.174667 5.892116 3.916558 8.302059 1.095842 7.217024 3.438423 8.326284 2.179989 7.939343 8.698804 7.445528 5.842392 7.831284 9.364070 7.085359 6.547286 4.103681 4.893367 6.237008 9.509271 7.463661 2.499058 5.075603 5.012381 9.298028 0.000000 13.698234 12.754252 9.642039 13.872110 10.652587 10.237501 11.945847 11.677718 8.284411 12.349616 7.236510 12.690379 5.827695 4.713634 3.455301 5.057859 3.914565 5.950777 2.173540 5.008080 3.436713 6.686944 1.095935 5.869189 2.179642 6.659749 10.304165 11.008897 10.253683 9.775979 11.864435 12.778091 8.345708 8.129840 7.435843 7.608315 5.880438 14.709648 5.010101 6.310302 2.496952 4.656831 4.345800 7.515397 0.000000 11.028804 11.142151 7.848530 11.521812 8.719172 8.768579 9.373291 9.722614 7.161016 9.928404 6.194640 10.749259 5.804780 4.708972 5.124641 3.454848 6.162210 3.916164 4.988322 2.174059 6.948415 3.437928 5.931265 1.095919 6.855380 2.180694 8.240939 9.613060 9.444812 8.299667 8.743391 10.253850 7.998680 6.752646 5.449142 6.893361 6.732839 12.152143 6.566759 5.011435 4.486962 2.500555 7.843256 4.347237 6.190432 0.000000 14.034259 13.362093 9.872732 14.317743 10.629887 10.580070 12.065450 12.050943 8.406518 12.630560 7.752479 13.186605 6.242452 5.454812 3.955012 6.298909 3.444372 7.443547 3.445138 6.297278 2.183309 8.418013 2.183336 7.426526 1.095729 8.418974 10.177031 10.790496 10.418665 10.356438 12.117895 12.738879 8.225901 8.113510 8.187553 8.238820 5.909767 15.242375 4.344993 7.720018 4.346435 5.637482 2.515420 9.333953 2.515922 7.698823 0.000000 10.425381 10.129052 7.816392 10.692435 8.890902 8.396571 9.293856 9.168483 7.444635 9.505839 6.270913 9.911226 6.303112 5.450539 6.282515 3.951581 7.556354 3.444148 6.137913 3.444205 8.523027 2.182243 7.294169 2.183347 8.416141 1.095762 8.691134 9.849988 9.188248 7.702896 8.633475 10.289995 8.367255 7.360107 5.353930 6.641967 7.364825 11.170049 7.924201 4.346164 5.332100 4.347709 9.507842 2.515585 7.475571 2.515815 9.337063 0.000000 0.3501799 0.0777120 0.0703288 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 287 287 288 MxSgAt= 48 MxSgA2= 48. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 15915 LenP2D= 48818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1109.44367471244 -1108.72653173464 0.717142977801 -1109.60975021372 -0.883218479079 -1109.89284645670 -0.283096242987 -1109.90034656376 -0.007500107062 -1109.90726904710 -0.006922483331 -1109.90779477775 -0.000525730658 -1109.90793020714 -0.000135429381 -1109.90797034490 -0.000040137770 -1109.90798011488 -0.000009769975 -1109.90774840691 0.000231707972 -1109.90775812501 -0.000009718102 -1109.90775663929 0.000001485721 -1109.90775842494 -0.000001785655 -1109.90775848499 -0.000000060043 -1109.90775848918 -0.000000004197 -1109.90775848931 -0.000000000122 -1109.90775848936 -0.000000000056 -1109.90775848939 -0.000000000027 -1109.90775849 19 1.106206315186e+03 -6.815622869131e+03 2.484044365154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.21862320e-02 4.41724313e-02 1.46989090e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020312332 -0.007522405 0.014677559 0.002283304 0.011143431 -0.078159172 0.009449576 -0.005998247 0.003934696 0.011743353 -0.000053112 -0.015468135 0.007734683 -0.006683028 -0.005286464 0.003978110 -0.010402097 -0.002818781 0.005598509 -0.004167773 0.006857303 0.014062719 -0.000932380 -0.007897450 -0.003066142 -0.010742462 -0.002594297 -0.026161302 0.000867891 0.053435874 -0.014224451 0.002879833 -0.003682649 -0.025855431 0.002613354 0.024532648 0.005299540 0.007028310 0.000370690 0.018444279 0.001184755 0.000152560 0.027996227 -0.020341927 -0.001172019 -0.012872359 0.038047409 -0.001316250 -0.009435674 0.005519790 0.019158374 -0.001252232 -0.014568921 -0.019227745 -0.011392533 0.003837320 -0.018541850 0.001030359 -0.012681197 0.020332508 -0.005533788 0.003965449 0.011320010 0.000187846 -0.007609873 -0.011403733 -0.006710740 0.003022344 -0.010978915 0.001344647 -0.006728572 0.011869507 -0.012064244 0.006305974 0.000309606 0.000790964 -0.013721331 0.000657076 -0.005095802 -0.002313257 0.002002433 0.003464685 0.013693766 0.001854934 -0.004045156 0.013511876 -0.004238418 -0.005511809 0.000178889 -0.004518788 -0.001010541 -0.005881844 0.003800815 0.003981211 0.002189246 0.006826879 -0.001668547 0.014912027 -0.000929724 -0.000966569 -0.002530343 0.005020574 -0.000586160 -0.005340309 0.002082082 0.007170431 0.002843462 -0.005440713 -0.001251084 0.008042322 0.000119176 0.006318748 -0.002264591 0.004027812 0.004937551 -0.002340037 0.003302790 -0.000503631 0.005268853 -0.003653760 0.004563258 -0.002566283 -0.003498101 -0.000364896 0.005620774 0.003342945 -0.002900477 0.002154320 0.005884301 0.000141512 -0.004002538 -0.005678957 -0.003461013 0.001675160 -0.005722846 0.000718961 -0.003560036 0.005944347 -0.006028867 0.003200513 0.000161805 0.000410642 -0.006754505 0.000249462 0.078159172 0.012157272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1109.94895292475 -1109.94982714735 -0.000874222606 -1109.94981751388 0.000009633470 -1109.94983363468 -0.000016120801 -1109.94992013739 -0.000086502701 -1109.94991963046 0.000000506927 -1109.94991592676 0.000003703702 -1109.94992770239 -0.000011775634 -1109.94992807878 -0.000000376391 -1109.94992808264 -0.000000003857 -1109.94992808270 -0.000000000065 -1109.94992808269 0.000000000009 -1109.94992808 12 1.104362790835e+03 -6.730371431086e+03 2.442401774008e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299542 IEndB= 299542 NGot= 939524096 MDV= 939333915 LenX= 939333915 LenY= 939241058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.861195 -18.736127 -14.078708 -14.003477 -10.008018 -9.982927 -9.940944 -9.938254 -9.929253 -9.929022 -9.921132 -9.917551 -9.916887 -9.915772 -9.908121 -9.907598 -9.907501 -9.906975 -9.906304 -9.906166 -9.905791 -9.905520 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0.172981 0.176608 0.180818 0.182749 0.190810 0.196369 0.200428 0.203900 0.214252 0.216373 0.220052 0.221743 0.225547 0.229099 0.238938 0.241691 0.250933 0.258727 0.259879 0.264633 0.272986 0.273906 0.276518 0.285115 0.291336 0.297148 0.298407 0.301336 0.305517 0.313308 0.322315 0.325927 0.330441 0.331768 0.334239 0.343741 0.345326 0.352800 0.356319 0.361354 0.365281 0.366621 0.368763 0.372987 0.377286 0.381084 0.382427 0.388213 0.390399 0.394911 0.402613 0.402983 0.403775 0.407005 0.419041 0.426104 0.431562 0.433695 0.438950 0.442810 0.446085 0.455265 0.463209 0.466758 0.469021 0.482796 0.490775 0.496603 0.498718 0.505872 0.510413 0.530617 0.536791 0.538000 0.552188 0.556053 0.569626 0.574086 0.585092 0.588115 0.594222 0.604450 0.609912 0.622384 0.628367 0.638881 0.640107 0.645289 0.659719 0.673062 0.677806 0.684022 0.710534 0.719173 0.724030 0.736457 0.754780 0.767127 0.778233 0.801646 0.814068 0.816681 0.824670 0.835901 0.847855 0.861276 0.869077 0.883951 0.894764 0.905448 0.912562 0.924239 0.933089 0.937527 0.940403 0.957860 0.968324 0.980019 0.984080 0.999138 1.011459 1.015338 1.031756 1.044471 1.055556 1.066099 1.080286 1.090025 1.106533 1.121340 1.124406 1.136098 1.149620 1.158223 1.169750 1.175973 1.190723 1.223834 1.233990 1.265155 1.275439 1.289320 1.303075 1.335625 1.349099 1.366459 1.390487 1.417074 1.481450 1.498390 1.508940 1.584347 1.688481 1.734689 22.295641 22.347852 22.419289 22.504430 22.516012 22.545015 22.553517 22.561086 22.570359 22.596263 22.605104 22.619197 22.656503 22.659687 22.667510 22.676335 22.685165 22.691376 22.722431 22.760584 22.778298 22.781728 31.404981 31.540905 41.485336 41.565851 29.116585 29.117792 22.046485 22.049238 15.956743 15.954178 15.958725 15.957267 15.958309 15.956060 15.951741 15.954063 15.954374 15.954140 15.955852 15.955342 15.956210 15.955680 15.955985 15.954324 15.955916 15.954398 15.954530 15.955034 15.954339 15.956184 2.405818 2.621176 1.687302 2.287467 1.472825 1.491270 1.771555 1.542833 1.508821 1.540593 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AuxInfo=1/0/N:25,26,21,23,22,24,11,17,19,18,20,13,7,9,5,6,15,16,14,8,10,12,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:48OO1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s3;s1s7s8;s9;s2s4s8;s11;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000131467 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C22H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.24759999999975 0 1 AuxInfo=1/0/N:25,26,21,23,22,24,11,17,19,18,20,13,7,9,5,6,15,16,14,8,10,12,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:48OO1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s3;s1s7s8;s9;s2s4s8;s11;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27441.inp" -scrdir="/scratch/" chk=000131467-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000131467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000223 0.000053 0.076817 0.024988 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.232073e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2073.6569430915 304 712 304 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 48 48 48 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 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0.000000 6.476581 5.929287 2.528696 6.674735 3.843720 3.072226 4.977826 4.461101 1.551026 5.139965 0.000000 2.390328 1.264674 3.867062 1.426810 4.231873 2.677847 3.762152 1.469948 5.122628 2.308231 5.588039 0.000000 7.927075 7.298300 3.848646 8.141513 4.970176 4.457785 6.260313 5.900716 2.519882 6.560718 1.512829 7.026900 0.000000 8.998367 8.406650 4.976520 9.250125 6.071861 5.665759 7.283789 7.053448 3.718897 7.654415 2.597612 8.157199 1.373138 0.000000 10.341107 9.725570 6.230926 10.609264 7.198787 6.942245 8.514381 8.374797 4.850814 8.967451 3.939123 9.499736 2.485846 1.500154 0.000000 9.088651 8.567988 5.366947 9.351881 6.521382 6.056376 7.501398 7.293456 4.396316 7.832720 3.123586 8.320818 2.521333 1.499003 2.564724 0.000000 10.609087 10.194223 6.446056 10.956202 7.193763 7.242923 8.623356 8.685161 4.981081 9.201835 4.470699 9.891830 3.008559 2.548775 1.423743 3.810192 0.000000 8.686404 7.836551 5.350021 8.788054 6.660704 5.762245 7.454003 6.886906 4.664411 7.540449 3.216338 7.721600 3.130717 2.547866 3.744399 1.421770 5.033295 0.000000 11.532926 10.715048 7.491776 11.735107 8.534421 8.118295 9.796419 9.540737 6.165325 10.187684 5.086263 10.584841 3.708446 2.541518 1.423307 3.022543 2.439874 4.037933 0.000000 9.897136 9.729618 6.273780 10.303290 7.257683 7.148063 8.162842 8.297623 5.351431 8.665307 4.295311 9.383977 3.682358 2.536033 3.088156 1.423212 4.206672 2.440694 3.272972 0.000000 11.963954 11.502824 7.806881 12.307397 8.488260 8.582558 9.945608 10.033927 6.332595 10.553118 5.862318 11.231119 4.384513 3.846171 2.468177 4.982006 1.411095 6.211979 2.819835 5.191431 0.000000 9.125193 8.385757 6.217135 9.236914 7.477401 6.616348 8.050977 7.546360 5.757128 8.106677 4.403968 8.274628 4.495567 3.845428 4.925098 2.466404 6.247857 1.412308 4.998138 2.820808 7.359528 0.000000 12.790970 11.967379 8.690970 13.006270 9.651463 9.333723 10.978973 10.783640 7.301403 11.423599 6.344609 11.846638 4.891589 3.841209 2.467460 4.408430 2.818648 5.436387 1.411455 4.467738 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2.741283 2.188534 3.035424 2.882620 2.814671 4.357383 4.364140 5.353340 6.563883 7.570091 7.209303 7.405312 7.399079 8.943586 8.021479 8.625579 8.327109 9.978299 8.877983 9.844793 9.022271 1.793013 0.000000 4.336008 3.466743 2.169699 4.201325 2.911667 1.120978 3.710240 2.156260 2.708816 3.192126 3.399341 3.077408 4.558646 5.874063 7.003238 6.499638 7.156733 6.301460 8.204372 7.668314 8.420006 7.298346 9.327511 8.502193 9.430186 8.342534 3.830433 2.739998 0.000000 4.367741 3.169177 2.129638 4.157610 3.413543 1.104646 3.922559 2.139184 2.773808 3.279974 2.764153 2.915452 4.177829 5.280594 6.623801 5.526510 7.120495 5.025344 7.674740 6.699324 8.471844 5.833112 8.943196 7.320808 9.303852 6.944095 4.223034 3.799051 1.784329 0.000000 2.964324 5.498786 2.869490 4.182964 2.194852 3.616148 1.105750 3.176258 4.108570 2.146304 5.072440 4.316319 6.351780 7.214125 8.489300 7.231353 8.701892 7.162720 9.713199 7.747592 10.044469 7.599525 10.932868 8.144817 11.090315 8.077105 2.439381 3.095012 4.458334 4.275885 0.000000 2.752134 5.633225 3.458557 4.049355 2.200929 3.967403 1.106278 3.346528 4.656717 2.157190 5.936483 4.394091 7.136397 8.176816 9.331401 8.464785 9.315273 8.498590 10.653462 9.071394 10.587028 9.108269 11.782414 9.636863 11.760590 9.657268 2.609528 2.436226 4.439057 4.918239 1.788977 0.000000 6.034084 5.865560 2.164840 6.334544 2.861609 2.746013 4.333802 4.099217 1.122103 4.649963 2.191220 5.363062 2.750961 4.075798 4.975712 5.035069 4.876036 5.374197 6.321794 6.059887 6.127562 6.582506 7.331231 7.148646 7.255620 7.382258 3.058153 2.830360 2.499276 3.161273 4.835427 5.018156 0.000000 6.102994 6.666108 2.101754 6.718100 2.583679 3.407834 3.956173 4.541517 1.106246 4.702201 2.167037 5.956585 2.722175 3.677749 4.682120 4.334106 4.676219 4.868188 6.041321 5.035189 6.001201 5.902344 7.117120 6.034307 7.108595 6.421028 2.207111 3.092814 3.700191 3.777255 4.081000 4.673614 1.791834 0.000000 6.374070 6.055711 2.726159 6.645763 4.025969 3.385094 4.912320 4.560549 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2.209040 9.035422 10.100940 11.489873 10.112036 11.893318 9.460230 12.575631 11.040438 13.254895 9.799500 13.870999 11.326945 14.191682 10.742243 6.542024 5.738659 5.171505 4.989282 4.889986 4.817594 7.330002 7.666680 7.448051 7.158436 9.374548 0.000000 9.858138 9.661869 5.722424 10.272693 6.325485 6.595693 7.794739 8.004913 4.256824 8.444518 4.064497 9.270766 2.766956 2.759846 2.180961 4.110553 1.096072 5.296148 3.434917 4.582644 2.172588 6.552757 3.914214 5.988501 3.439983 6.851077 5.872162 6.469312 6.471276 6.622800 7.935870 8.418124 4.069579 3.870600 4.673454 4.789299 2.273129 11.236260 0.000000 8.279737 7.049006 5.019919 8.226373 6.434384 5.174108 7.245495 6.334426 4.384547 7.151219 2.852924 7.061210 2.946084 2.758121 4.004583 2.178089 5.221814 1.095682 4.388169 3.434433 6.425474 2.175040 5.768166 3.915553 6.663045 3.440458 6.575184 7.079291 5.624572 4.333316 7.088046 8.309942 4.977966 4.828933 2.502707 2.736061 3.879592 8.900889 5.419529 0.000000 11.553811 10.601316 7.656767 11.695040 8.805068 8.201331 9.961526 9.573924 6.446292 10.258976 5.187578 10.533206 3.994090 2.745974 2.179414 2.714311 3.434464 3.460434 1.095481 2.955201 3.915300 4.239992 2.173831 3.843960 3.441007 4.411455 8.558641 9.302838 8.383190 7.632838 9.808941 10.884000 6.726986 6.406707 5.203718 5.531133 4.430216 12.479773 4.343206 3.875585 0.000000 10.397037 10.417529 6.634721 10.894344 7.471452 7.637005 8.471150 8.825030 5.590409 9.118681 4.735436 10.004075 3.911480 2.736790 2.847409 2.178887 3.701936 3.434301 3.071592 1.095877 4.545719 3.916661 4.048209 2.175452 4.700142 3.442211 6.934917 8.174158 8.083348 7.312235 8.082518 9.298962 6.206663 5.102492 4.369615 5.569324 4.632728 11.678151 4.098146 4.340731 3.066001 0.000000 12.298155 11.975331 8.187419 12.689987 8.713573 8.995824 10.208368 10.424104 6.719080 10.885719 6.474733 11.656296 5.061580 4.721418 3.456565 5.928803 2.174150 7.176139 3.915819 6.120352 1.096089 8.350299 3.436566 7.462214 2.179807 8.482352 8.211037 8.742490 8.750467 9.002301 10.371013 10.754997 6.392712 6.326794 7.073931 7.079973 4.476835 13.664611 2.496129 7.357086 5.011294 5.404993 0.000000 9.056498 8.075493 6.537679 9.036132 7.846541 6.728876 8.279796 7.530334 6.262851 8.154995 4.905124 8.077158 5.201744 4.720985 5.847864 3.454403 7.179619 2.174666 5.892115 3.916557 8.302059 1.095842 7.217024 3.438422 8.326283 2.179988 7.939342 8.698803 7.445528 5.842392 7.831284 9.364069 7.085358 6.547286 4.103680 4.893367 6.237008 9.509272 7.463661 2.499058 5.075603 5.012380 9.298028 0.000000 13.698234 12.754252 9.642039 13.872109 10.652588 10.237501 11.945847 11.677719 8.284412 12.349616 7.236510 12.690380 5.827695 4.713634 3.455301 5.057860 3.914565 5.950777 2.173540 5.008081 3.436713 6.686945 1.095935 5.869189 2.179643 6.659750 10.304165 11.008897 10.253684 9.775979 11.864434 12.778091 8.345708 8.129841 7.435843 7.608316 5.880438 14.709648 5.010101 6.310302 2.496952 4.656831 4.345800 7.515397 0.000000 11.028805 11.142152 7.848531 11.521812 8.719172 8.768580 9.373292 9.722615 7.161017 9.928405 6.194641 10.749260 5.804780 4.708972 5.124641 3.454848 6.162210 3.916165 4.988322 2.174060 6.948415 3.437929 5.931265 1.095920 6.855381 2.180695 8.240939 9.613061 9.444813 8.299668 8.743391 10.253850 7.998681 6.752647 5.449142 6.893362 6.732839 12.152144 6.566759 5.011435 4.486962 2.500555 7.843256 4.347237 6.190433 0.000000 14.034259 13.362094 9.872732 14.317743 10.629887 10.580070 12.065449 12.050944 8.406518 12.630560 7.752480 13.186605 6.242452 5.454813 3.955012 6.298910 3.444372 7.443547 3.445139 6.297278 2.183309 8.418014 2.183337 7.426527 1.095729 8.418975 10.177031 10.790496 10.418665 10.356439 12.117895 12.738879 8.225901 8.113510 8.187553 8.238821 5.909767 15.242375 4.344993 7.720018 4.346435 5.637482 2.515419 9.333953 2.515923 7.698823 0.000000 10.425380 10.129053 7.816392 10.692435 8.890901 8.396571 9.293857 9.168484 7.444635 9.505838 6.270912 9.911226 6.303111 5.450539 6.282515 3.951581 7.556354 3.444148 6.137913 3.444206 8.523028 2.182244 7.294169 2.183347 8.416142 1.095762 8.691134 9.849988 9.188248 7.702896 8.633474 10.289995 8.367255 7.360107 5.353929 6.641967 7.364826 11.170050 7.924201 4.346163 5.332100 4.347709 9.507843 2.515585 7.475572 2.515816 9.337064 0.000000 C22H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.24759999999975 AuxInfo=1/0/N:25,26,21,23,22,24,11,17,19,18,20,13,7,9,5,6,15,16,14,8,10,12,4,3,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1/rA:48OO1NNCCCC3CC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s3;s3;s5;s6;s3;s1s7s8;s9;s2s4s8;s11;s13;s14;s14;s15;s16;s15;s16;s17;s18;s19;s20;s21s23;s22s24;s5;s5;s6;s6;s7;s7;s9;s9;s11;s11;s13;s4;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3501799 0.0777120 0.0703288 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 20100 NPrTT= 102990 LenC2= 15915 LenP2D= 48818. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 9.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1109.53631996873 -1108.79984584553 0.736474123195 -1109.65813564165 -0.858289796118 -1109.93405327157 -0.275917629919 -1109.93647487898 -0.002421607414 -1109.94910303113 -0.012628152153 -1109.94972710702 -0.000624075889 -1109.94981094202 -0.000083834994 -1109.94984705165 -0.000036109633 -1109.94986256066 -0.000015509006 -1109.94986986617 -0.000007305510 -1109.94991260596 -0.000042739794 -1109.94991986665 -0.000007260689 -1109.94991492387 0.000004942775 -1109.94992101516 -0.000006091285 -1109.94992122521 -0.000000210056 -1109.94992123242 -0.000000007202 -1109.94992123274 -0.000000000318 -1109.94992123278 -0.000000000041 -1109.94992123286 -0.000000000082 -1109.94992123 20 1.104362788216e+03 -6.730371388025e+03 2.442401735485e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300046 IEndB= 300046 NGot= 939524096 MDV= 939333411 LenX= 939333411 LenY= 939240554 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523308 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 660000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 5.69D+02 1.23D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 2.42D+02 3.48D+00. 144 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 1.32D+00 1.20D-01. 144 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 6.51D-04 1.72D-03. 99 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 1.37D-07 3.16D-05. 11 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 1.62D-11 2.48D-07. 3 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 3.92D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 7.82D-14 Solved reduced A of dimension 689 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.198 -21.618 257.116 9.111 -9.773 200.779 527.943 -17.853 474.293 13.986 -28.954 433.234 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7186.900S 2017-07-16T13:43:48.000+02:00 -18.86120 -18.73613 -14.07871 -14.00348 -10.00802 -9.98293 -9.94094 -9.93826 -9.92925 -9.92902 -9.92114 -9.91756 -9.91688 -9.91578 -9.90813 -9.90760 -9.90751 -9.90696 -9.90630 -9.90618 -9.90578 -9.90552 -9.90503 -9.90497 -9.90305 -9.90061 -1.05061 -0.93824 -0.85816 -0.80176 -0.78827 -0.77286 -0.75849 -0.73547 -0.71451 -0.69510 -0.67630 -0.67515 -0.67084 -0.64774 -0.62871 -0.59436 -0.56462 -0.55573 -0.55117 -0.54486 -0.53823 -0.53019 -0.51484 -0.49249 -0.48045 -0.46726 -0.45294 -0.44449 -0.44309 -0.42843 -0.41656 -0.41402 -0.40915 -0.40101 -0.40054 -0.39833 -0.39324 -0.38292 -0.38044 -0.37689 -0.37339 -0.37217 -0.36305 -0.35461 -0.35174 -0.34384 -0.33115 -0.32664 -0.32642 -0.32373 -0.32034 -0.31847 -0.31104 -0.30549 -0.30221 -0.29490 -0.28738 -0.25661 -0.24219 -0.23043 -0.22647 -0.22440 -0.21098 -0.20406 -0.19397 -0.17585 -0.06481 -0.05848 -0.04352 -0.04210 -0.03175 -0.02438 0.01533 0.03082 0.06089 0.06721 0.08162 0.08610 0.09102 0.09685 0.10007 0.10124 0.10422 0.11168 0.11301 0.11867 0.12784 0.12980 0.13333 0.13750 0.14035 0.14159 0.14476 0.15216 0.15308 0.15432 0.15803 0.16383 0.17299 0.17660 0.18082 0.18275 0.19081 0.19638 0.20043 0.20391 0.21426 0.21638 0.22005 0.22178 0.22555 0.22909 0.23895 0.24171 0.25094 0.25872 0.25987 0.26463 0.27300 0.27390 0.27653 0.28511 0.29135 0.29712 0.29842 0.30134 0.30551 0.31333 0.32233 0.32595 0.33044 0.33176 0.33425 0.34374 0.34534 0.35279 0.35632 0.36136 0.36530 0.36663 0.36876 0.37300 0.37730 0.38111 0.38242 0.38823 0.39038 0.39492 0.40262 0.40298 0.40379 0.40701 0.41904 0.42611 0.43155 0.43369 0.43896 0.44281 0.44608 0.45525 0.46321 0.46676 0.46902 0.48280 0.49077 0.49660 0.49871 0.50582 0.51042 0.53062 0.53674 0.53798 0.55218 0.55603 0.56963 0.57409 0.58508 0.58815 0.59422 0.60444 0.60989 0.62237 0.62837 0.63884 0.64013 0.64530 0.65971 0.67314 0.67784 0.68405 0.71052 0.71918 0.72403 0.73646 0.75478 0.76713 0.77823 0.80165 0.81406 0.81668 0.82466 0.83591 0.84785 0.86127 0.86907 0.88394 0.89476 0.90544 0.91256 0.92424 0.93309 0.93752 0.94041 0.95785 0.96833 0.98004 0.98408 0.99913 1.01144 1.01534 1.03175 1.04446 1.05560 1.06610 1.08028 1.09003 1.10649 1.12133 1.12442 1.13609 1.14961 1.15820 1.16973 1.17596 1.19072 1.22382 1.23398 1.26516 1.27542 1.28932 1.30308 1.33563 1.34911 1.36646 1.39050 1.41707 1.48147 1.49840 1.50894 1.58434 1.68847 1.73470 22.29564 22.34785 22.41929 22.50443 22.51601 22.54502 22.55352 22.56109 22.57036 22.59626 22.60510 22.61920 22.65650 22.65969 22.66751 22.67633 22.68517 22.69138 22.72242 22.76058 22.77830 22.78173 31.40497 31.54090 41.48534 41.56585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.185942 -0.255888 -0.097987 -0.313420 -0.362056 -0.426564 -0.478293 -0.010765 -0.349067 0.228209 -0.489862 0.136457 -0.333081 0.249461 0.287015 0.262674 -0.414691 -0.397503 -0.394038 -0.390388 -0.233395 -0.244916 -0.227706 -0.231942 -0.248493 -0.245757 0.225685 0.198752 0.211157 0.253703 0.251512 0.231085 0.180213 0.222838 0.257797 0.216685 0.222777 0.335811 0.240055 0.248120 0.254746 0.253776 0.224016 0.228291 0.225953 0.226761 0.228826 0.229379 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N N C C C C C C C C C C C C C C C C C C C C C C -0.185942 -0.255888 -0.097987 0.022391 0.062381 0.038296 0.004304 -0.010765 0.053984 0.228209 -0.015381 0.136457 -0.110304 0.249461 0.287015 0.262674 -0.174636 -0.149383 -0.139291 -0.136611 -0.009379 -0.016625 -0.001753 -0.005181 -0.019667 -0.016379 0.00000 4.20206998e-01 -3.18098737e-01 1.58023437e+00 3.25197798e+02 -2.16180340e+01 2.57115770e+02 9.11142843e+00 -9.77275071e+00 2.00778814e+02 -7.5278 -3.4875 -0.0005 0.0008 0.0009 4.3594 7.1222 19.0532 27.5880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.8331 18.9773 27.5431 39.9029 57.8609 63.0245 71.6509 78.7002 111.1777 120.4687 144.9316 182.6086 199.4838 219.1693 221.2695 237.2207 254.4094 268.2992 280.4342 298.4038 340.2977 360.7222 372.1455 395.9224 404.9474 408.9785 449.1388 463.8124 475.9490 501.3560 532.1697 542.0171 577.9563 610.6593 615.9547 631.1548 633.8447 644.0021 693.3834 702.6045 706.6690 707.1684 715.1589 754.7536 761.2285 779.4419 785.5022 797.9187 852.0401 857.0746 862.7298 881.2601 893.7874 925.7361 931.8194 945.1015 962.8150 976.8790 980.1575 980.7832 988.2458 989.5140 994.6442 996.5226 1015.1619 1023.6933 1028.3689 1031.0753 1048.7633 1054.6907 1082.0242 1083.9159 1099.1802 1101.0420 1113.2422 1158.4080 1163.0892 1167.2079 1172.1067 1172.5756 1189.2141 1190.8911 1193.0224 1209.3604 1215.8190 1255.0104 1272.7687 1276.2946 1289.7680 1308.3742 1314.4055 1316.6713 1319.5397 1325.7872 1358.7097 1359.5384 1373.9104 1379.0592 1389.2389 1406.9603 1432.2011 1434.5394 1444.8188 1457.7258 1466.0875 1468.9639 1478.0961 1483.4444 1486.0229 1580.0560 1581.0798 1607.2046 1610.0102 1630.1249 1642.2712 1682.4797 2835.4155 2841.3357 2865.3251 2962.0449 3000.0574 3023.4643 3032.4713 3050.8099 3058.4390 3060.4962 3082.2918 3120.7247 3122.4996 3127.4551 3128.7282 3140.4022 3141.5537 3148.9069 3149.5004 3163.8992 3164.3613 3572.4679 5.7542 5.1053 5.3357 4.3137 4.3609 5.0449 4.1514 4.3180 4.1049 3.8307 3.4225 3.3587 3.4438 4.5989 4.3635 3.0417 2.9712 2.7114 3.2669 4.5675 2.3948 2.7378 1.9500 4.1547 2.8478 2.9143 3.7859 3.5835 4.1325 4.0342 4.1585 5.8308 4.4883 5.6620 6.3653 4.2878 3.9597 4.2486 6.4716 1.7521 5.0069 1.9027 4.3537 3.6414 1.7409 1.9741 2.0559 1.7662 1.2475 1.2723 1.3444 2.3942 3.7646 1.4705 1.5219 6.0651 2.5304 1.4060 1.4845 1.7435 5.6361 5.7625 1.3257 1.3176 2.5497 3.1059 2.1878 2.0852 2.2580 3.2241 1.6771 1.6363 3.0444 3.9501 2.7133 2.3546 1.9095 2.4750 1.0552 1.0539 1.4156 1.1176 1.1348 1.2864 1.5785 1.6146 1.6325 1.4026 1.5770 1.2971 1.3796 1.3776 1.3575 1.4238 1.5692 1.9865 5.5859 4.3349 1.4011 3.7440 2.2644 2.2805 1.1222 1.0829 1.0882 1.0884 2.2069 1.0976 2.4201 5.8040 5.8859 6.0370 6.0658 7.9750 10.0341 8.6760 1.0708 1.0713 1.0711 1.0663 1.0593 1.0867 1.0852 1.0900 1.1005 1.0936 1.0888 1.0845 1.0844 1.0872 1.0875 1.0922 1.0922 1.0960 1.0965 1.1015 1.1016 1.0826 0.0000 0.0011 0.0024 0.0040 0.0086 0.0118 0.0126 0.0158 0.0299 0.0328 0.0424 0.0660 0.0807 0.1302 0.1259 0.1008 0.1133 0.1150 0.1514 0.2396 0.1634 0.2099 0.1591 0.3837 0.2751 0.2872 0.4500 0.4542 0.5516 0.5975 0.6939 1.0093 0.8833 1.2440 1.4229 1.0064 0.9373 1.0382 1.8332 0.5096 1.4732 0.5606 1.3119 1.2222 0.5944 0.7066 0.7474 0.6625 0.5336 0.5506 0.5896 1.0955 1.7719 0.7425 0.7786 3.1918 1.3821 0.7905 0.8403 0.9881 3.2431 3.3244 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